Vibrational (FT-IR, FT-Raman) and UV–Visible spectroscopic studies, HOMO–LUMO, NBO, NLO and MEP analysis of Benzyl (imino (1H-pyrazol-1-yl) methyl) carbamate using DFT calculaions

•The detailed vibrational assignments of Benzyl (imino (1H-pyrazol-1-yl) methyl) carbamate.•The vibrational frequencies are calculated using Density functional theory.•The redistribution of electron density (ED) and E(2) energies had been calculated by NBO.•The electronic absorption properties were explained and illustrated from the frontier molecular orbitals.•The NLO and thermodynamic properties of the title molecule is calculated theoretically.

This paper contains a combined experimental and theoretical study of vibrational and electronic properties of Benzyl(imino(1H-pyrazol-1-yl)methyl)carbamate (BPMC) molecule. The FT-IR and FT-Raman spectra of the title molecule in solid phase were recorded in the region 4000–400 cm−1 and 4000–50 cm−1, respectively. The UV absorption spectrum of the studied compound dissolved in ethanol was recorded in the range of 180–400 nm. The molecular geometries calculated using density functional theory (DFT) was compared with available experimental data. The vibrational spectra calculated at the B3LYP/6-31G(d,p) level were compared with the experimental spectra and assignment to each vibrational frequency was assigned on the basis of potential energy distribution (PED). The calculated electronic and nonlinear optical properties of the title molecule were reported. Furthermore, the thermodynamic properties of the molecule were discussed.

Graphical abstractThe vibrational and electronic spectra of Benzyl(imino(1H-pyrazol-1-yl)methyl)carbamate (BPMC) are reported and discussed. Using DFT employing B3LYP exchange correlation with the normal basis level 6-31G(d,p) the structural properties and vibrational frequencies of Benzyl(imino(1H-pyrazol-1-yl)methyl)carbamate have been investigated. NLO, NBO and HOMO-LUMO analysis have been carried out. There is good agreement between experimental and theoretical results.Figure optionsDownload full-size imageDownload as PowerPoint slide